3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one

C12H22O2 — CID 54002850

IUPAC3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one
SMILESCCCCCC1C(=O)CCC1CCO
InChIInChI=1S/C12H22O2/c1-2-3-4-5-11-10(8-9-13)6-7-12(11)14/h10-11,13H,2-9H2,1H3
InChIKeyKMVHHVMSZBMUPK-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.54
Rot. Bonds6

About 3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one

3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one (PubChem CID 54002850) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one
PubChem CID54002850
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one
SMILESCCCCCC1C(=O)CCC1CCO
InChIInChI=1S/C12H22O2/c1-2-3-4-5-11-10(8-9-13)6-7-12(11)14/h10-11,13H,2-9H2,1H3
InChIKeyKMVHHVMSZBMUPK-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one?
The IUPAC name of 3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one (CID 54002850) is 3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one?
The canonical SMILES for 3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one is CCCCCC1C(=O)CCC1CCO.
What is the InChIKey of 3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one?
The InChIKey is KMVHHVMSZBMUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-4-5-11-10(8-9-13)6-7-12(11)14/h10-11,13H,2-9H2,1H3.
What are the key properties of 3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one?
3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-2-pentylcyclopentan-1-one is sourced from PubChem (CID 54002850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).